12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C52H31N3O — CID 156553999

IUPAC12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4c3oc3c5ccccc5ccc34)n2)cc1
InChIInChI=1S/C52H31N3O/c1-3-16-35(17-4-1)42-31-43(36-18-5-2-6-19-36)54-52(53-42)41-27-30-46(49-40-26-23-34-15-9-12-22-39(34)50(40)56-51(41)49)55-44-28-24-32-13-7-10-20-37(32)47(44)48-38-21-11-8-14-33(38)25-29-45(48)55/h1-31H
InChIKeyLYOCCJZTEXHTDN-UHFFFAOYSA-N
MW713.84 g/mol
LogP13.93
Rot. Bonds4

About 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 156553999) has the molecular formula C52H31N3O and a molecular weight of 713.84 g/mol. Its IUPAC name is 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID156553999
Molecular FormulaC52H31N3O
Molecular Weight713.84 g/mol
Exact Mass713.25
IUPAC Name12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4c3oc3c5ccccc5ccc34)n2)cc1
InChIInChI=1S/C52H31N3O/c1-3-16-35(17-4-1)42-31-43(36-18-5-2-6-19-36)54-52(53-42)41-27-30-46(49-40-26-23-34-15-9-12-22-39(34)50(40)56-51(41)49)55-44-28-24-32-13-7-10-20-37(32)47(44)48-38-21-11-8-14-33(38)25-29-45(48)55/h1-31H
InChIKeyLYOCCJZTEXHTDN-UHFFFAOYSA-N
XLogP13.93
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

12-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449649
12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167424066
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167424095
12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
CID 156553604
12-[4-(4-phenylquinazolin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167424223
9-[6-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole
CID 164707544
12-[11-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167363484
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-10-phenylbenzo[c]carbazole
CID 164847819
23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
CID 177279638
5-[10-[4-(9-phenylcarbazol-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 166700028
5-[10-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 166699413
22-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597908

Frequently Asked Questions

What is the IUPAC name of 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 156553999) is 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4c3oc3c5ccccc5ccc34)n2)cc1.
What is the InChIKey of 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is LYOCCJZTEXHTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O/c1-3-16-35(17-4-1)42-31-43(36-18-5-2-6-19-36)54-52(53-42)41-27-30-46(49-40-26-23-34-15-9-12-22-39(34)50(40)56-51(41)49)55-44-28-24-32-13-7-10-20-37(32)47(44)48-38-21-11-8-14-33(38)25-29-45(48)55/h1-31H.
What are the key properties of 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 713.84 g/mol, XLogP of 13.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[10-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 156553999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).